REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSLRKEP EIITVTLKKQ NGMGLSIVAA KGAGQDKLGI YVKSVVKGGA DATA SEQUENCE ADVDGRLAAG DQLLSVDGRS LVGLSQERAA ELMTRTSSVV TLEVAKQGAI DATA SEQUENCE Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 P HA 0.225 4.643 4.420 -0.003 0.000 0.276 2 P C -0.561 176.736 177.300 -0.005 0.000 1.230 2 P CA -0.292 62.806 63.100 -0.003 0.000 0.776 2 P CB 0.549 32.247 31.700 -0.002 0.000 0.888 3 L N 0.678 121.897 121.223 -0.006 0.000 2.421 3 L HA 0.254 4.588 4.340 -0.010 0.000 0.263 3 L C 0.956 177.821 176.870 -0.007 0.000 1.122 3 L CA 0.038 54.873 54.840 -0.008 0.000 0.804 3 L CB 0.785 42.839 42.059 -0.008 0.000 1.150 3 L HN -0.288 7.939 8.230 -0.005 0.000 0.457 4 G N 1.025 109.820 108.800 -0.009 0.000 2.862 4 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.686 4 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.686 4 G C -0.983 173.913 174.900 -0.007 0.000 1.134 4 G CA -0.098 44.998 45.100 -0.008 0.000 0.791 4 G HN 0.150 8.433 8.290 -0.012 0.000 0.592 5 S N 2.161 117.857 115.700 -0.007 0.000 4.471 5 S HA -0.047 4.421 4.470 -0.002 0.000 0.191 5 S C -0.979 173.620 174.600 -0.002 0.000 1.128 5 S CA 1.360 59.557 58.200 -0.004 0.000 1.153 5 S CB 0.885 64.081 63.200 -0.006 0.000 1.583 5 S HN 0.185 8.491 8.310 -0.008 0.000 0.590 6 L N 0.652 121.873 121.223 -0.003 0.000 2.257 6 L HA 0.420 4.761 4.340 0.002 0.000 0.257 6 L C 0.082 176.952 176.870 -0.000 0.000 1.033 6 L CA -0.743 54.097 54.840 0.000 0.000 0.835 6 L CB 1.435 43.496 42.059 0.003 0.000 1.398 6 L HN -0.299 7.927 8.230 -0.007 0.000 0.429 7 R N -1.222 119.280 120.500 0.004 0.000 2.052 7 R HA -0.074 4.268 4.340 0.003 0.000 0.224 7 R C -0.334 175.969 176.300 0.006 0.000 1.149 7 R CA 0.569 56.672 56.100 0.005 0.000 0.962 7 R CB 0.860 31.166 30.300 0.009 0.000 0.856 7 R HN 0.192 8.466 8.270 0.006 0.000 0.433 8 K N -3.729 116.677 120.400 0.010 0.000 0.975 8 K HA -0.192 4.139 4.320 0.019 0.000 0.771 8 K C -0.131 176.479 176.600 0.017 0.000 2.087 8 K CA 0.722 57.017 56.287 0.014 0.000 1.461 8 K CB -0.181 32.321 32.500 0.005 0.000 2.591 8 K HN -0.426 7.831 8.250 0.012 0.000 0.353 9 E N 0.432 120.645 120.200 0.022 0.000 2.033 9 E HA -0.060 4.306 4.350 0.027 0.000 0.189 9 E C -0.278 176.329 176.600 0.012 0.000 0.979 9 E CA 1.982 58.396 56.400 0.024 0.000 0.802 9 E CB -0.568 29.152 29.700 0.035 0.000 0.763 9 E HN 0.383 8.757 8.360 0.024 0.000 0.449 10 P HA -0.053 4.366 4.420 -0.001 0.000 0.200 10 P C 0.690 177.985 177.300 -0.007 0.000 1.198 10 P CA 0.871 63.970 63.100 -0.003 0.000 0.892 10 P CB 0.477 32.173 31.700 -0.008 0.000 0.724 11 E N -3.721 116.470 120.200 -0.015 0.000 4.030 11 E HA -0.451 3.963 4.350 -0.024 -0.078 0.184 11 E C -1.545 175.044 176.600 -0.020 0.000 1.169 11 E CA 2.093 58.483 56.400 -0.018 0.000 2.421 11 E CB -0.686 29.008 29.700 -0.010 0.000 1.757 11 E HN 0.096 8.443 8.360 -0.021 0.000 0.445 12 I N 0.982 121.544 120.570 -0.014 0.000 2.330 12 I HA 0.045 4.298 4.170 -0.016 -0.093 0.286 12 I C -1.652 174.458 176.117 -0.012 0.000 1.025 12 I CA -0.771 60.521 61.300 -0.013 0.000 1.197 12 I CB 0.505 38.499 38.000 -0.010 0.000 1.358 12 I HN -0.278 7.891 8.210 -0.010 0.035 0.467 13 I N 10.432 130.993 120.570 -0.015 0.000 2.354 13 I HA 0.307 4.471 4.170 -0.010 0.000 0.292 13 I C -1.892 174.218 176.117 -0.011 0.000 0.989 13 I CA -2.124 59.169 61.300 -0.013 0.000 1.188 13 I CB 1.692 39.683 38.000 -0.016 0.000 1.342 13 I HN 0.662 8.860 8.210 -0.018 0.000 0.457 14 T N 7.154 121.703 114.554 -0.008 0.000 3.032 14 T HA 0.847 5.413 4.350 -0.008 -0.221 0.312 14 T C -1.730 172.967 174.700 -0.006 0.000 1.078 14 T CA -1.253 60.843 62.100 -0.007 0.000 1.028 14 T CB 1.576 70.440 68.868 -0.007 0.000 1.091 14 T HN 0.068 8.303 8.240 -0.007 0.000 0.457 15 V N 3.230 123.141 119.914 -0.005 0.000 3.012 15 V HA 0.579 4.697 4.120 -0.004 0.000 0.307 15 V C -2.001 174.091 176.094 -0.003 0.000 1.166 15 V CA -2.570 59.728 62.300 -0.004 0.000 0.974 15 V CB 3.807 35.628 31.823 -0.003 0.000 1.040 15 V HN 0.375 8.562 8.190 -0.005 0.000 0.428 16 T N 2.854 117.406 114.554 -0.003 0.000 2.743 16 T HA -0.049 4.385 4.350 -0.003 -0.085 0.290 16 T C -0.542 174.157 174.700 -0.002 0.000 0.908 16 T CA -0.317 61.782 62.100 -0.002 0.000 1.092 16 T CB -0.882 67.985 68.868 -0.002 0.000 0.882 16 T HN 0.075 8.314 8.240 -0.003 0.000 0.531 17 L N 4.895 126.117 121.223 -0.002 0.000 2.498 17 L HA -0.183 4.157 4.340 -0.001 0.000 0.159 17 L C 0.859 177.728 176.870 -0.001 0.000 0.961 17 L CA 1.094 55.933 54.840 -0.001 0.000 1.333 17 L CB 0.406 42.465 42.059 -0.001 0.000 1.855 17 L HN 0.114 8.341 8.230 -0.002 0.002 0.451 18 K N -4.793 115.607 120.400 -0.001 0.000 3.426 18 K HA -0.447 3.873 4.320 -0.000 0.000 0.315 18 K C -0.545 176.055 176.600 -0.000 0.000 1.293 18 K CA 1.618 57.905 56.287 -0.000 0.000 0.955 18 K CB -1.072 31.428 32.500 -0.001 0.000 1.238 18 K HN 0.364 8.614 8.250 -0.001 0.000 0.441 19 K N -1.377 119.023 120.400 -0.000 0.000 2.011 19 K HA -0.260 4.060 4.320 -0.000 0.000 0.215 19 K C 1.665 178.265 176.600 0.000 0.000 0.978 19 K CA 1.985 58.272 56.287 0.000 0.000 1.028 19 K CB -0.069 32.431 32.500 0.000 0.000 0.968 19 K HN -0.127 8.042 8.250 -0.000 0.081 0.511 20 Q N -2.765 117.036 119.800 0.001 0.000 2.436 20 Q HA -0.178 4.162 4.340 0.001 0.000 0.209 20 Q C -0.725 175.276 176.000 0.001 0.000 0.965 20 Q CA 1.742 57.545 55.803 0.001 0.000 0.910 20 Q CB 0.434 29.173 28.738 0.001 0.000 0.980 20 Q HN 0.369 8.639 8.270 0.001 0.000 0.491 21 N N -5.764 112.936 118.700 0.001 0.000 2.483 21 N HA -0.064 4.677 4.740 0.001 0.000 0.277 21 N C -1.555 173.956 175.510 0.001 0.000 1.386 21 N CA 0.769 53.819 53.050 0.001 0.000 2.681 21 N CB -0.019 38.468 38.487 0.001 0.000 1.771 21 N HN -0.418 7.906 8.380 0.001 0.057 1.226 22 G N -1.373 107.427 108.800 0.001 0.000 3.252 22 G HA2 0.509 4.470 3.960 0.000 0.000 0.181 22 G HA3 0.509 4.470 3.960 0.001 0.000 0.181 22 G C -1.259 173.641 174.900 0.001 0.000 1.187 22 G CA -0.263 44.837 45.100 0.001 0.000 0.886 22 G HN -0.204 8.087 8.290 0.001 0.000 0.615 23 M N -2.005 117.596 119.600 0.001 0.000 2.428 23 M HA 0.142 4.695 4.480 0.001 -0.072 0.239 23 M C 0.505 176.807 176.300 0.003 0.000 1.121 23 M CA -0.070 55.231 55.300 0.001 0.000 1.019 23 M CB 1.309 33.909 32.600 -0.000 0.000 1.485 23 M HN 0.164 8.455 8.290 0.001 0.000 0.484 24 G N 0.458 109.259 108.800 0.003 0.000 2.359 24 G HA2 -0.271 3.692 3.960 0.005 0.000 0.278 24 G HA3 -0.271 3.692 3.960 0.005 0.000 0.278 24 G C -1.922 172.982 174.900 0.006 0.000 0.872 24 G CA 0.952 46.055 45.100 0.005 0.000 1.185 24 G HN 0.272 8.516 8.290 0.003 0.048 0.474 25 L N -2.300 118.927 121.223 0.007 0.000 2.362 25 L HA 0.394 4.740 4.340 0.011 0.000 0.275 25 L C -2.302 174.575 176.870 0.011 0.000 0.998 25 L CA -1.757 53.089 54.840 0.009 0.000 0.820 25 L CB 2.749 44.811 42.059 0.006 0.000 1.270 25 L HN -0.663 7.571 8.230 0.006 0.000 0.415 26 S N 6.670 122.380 115.700 0.016 0.000 2.410 26 S HA 0.337 4.817 4.470 0.015 0.000 0.304 26 S C -1.000 173.616 174.600 0.027 0.000 1.095 26 S CA -0.880 57.331 58.200 0.019 0.000 1.089 26 S CB 0.471 63.682 63.200 0.018 0.000 0.968 26 S HN 0.557 8.757 8.310 0.017 0.121 0.480 27 I N 1.716 122.301 120.570 0.025 0.000 2.970 27 I HA 0.121 4.317 4.170 0.043 0.000 0.310 27 I C -1.593 174.550 176.117 0.043 0.000 1.010 27 I CA -0.683 60.638 61.300 0.034 0.000 1.228 27 I CB 1.314 39.328 38.000 0.023 0.000 1.433 27 I HN 0.124 8.345 8.210 0.019 0.000 0.573 28 V N 3.061 123.012 119.914 0.062 0.000 2.624 28 V HA 0.237 4.382 4.120 0.042 0.000 0.294 28 V C -2.059 174.080 176.094 0.076 0.000 1.077 28 V CA -0.507 61.830 62.300 0.062 0.000 0.905 28 V CB 2.996 34.856 31.823 0.062 0.000 1.025 28 V HN 0.048 8.206 8.190 0.077 0.078 0.440 29 A N 7.126 129.977 122.820 0.052 0.000 2.341 29 A HA 0.170 4.520 4.320 0.050 0.000 0.285 29 A C -2.901 174.703 177.584 0.033 0.000 1.005 29 A CA 0.511 52.579 52.037 0.052 0.000 0.546 29 A CB 0.767 19.810 19.000 0.073 0.000 1.546 29 A HN 0.422 8.594 8.150 0.038 0.000 0.670 30 A N -1.592 121.246 122.820 0.030 0.000 4.999 30 A HA 0.153 4.484 4.320 0.018 0.000 0.234 30 A C -2.639 174.956 177.584 0.019 0.000 0.948 30 A CA 0.434 52.483 52.037 0.020 0.000 0.605 30 A CB 1.942 20.952 19.000 0.017 0.000 1.908 30 A HN 0.165 8.336 8.150 0.035 0.000 0.935 31 K N 0.349 120.758 120.400 0.014 0.000 2.589 31 K HA 0.061 4.455 4.320 0.014 -0.065 0.298 31 K C -1.944 174.661 176.600 0.010 0.000 1.136 31 K CA 0.030 56.325 56.287 0.012 0.000 1.020 31 K CB 1.921 34.428 32.500 0.011 0.000 1.345 31 K HN 0.403 8.660 8.250 0.013 0.000 0.478 32 G N 1.184 109.989 108.800 0.009 0.000 2.345 32 G HA2 -0.086 3.878 3.960 0.007 0.000 0.310 32 G HA3 -0.086 3.878 3.960 0.007 0.000 0.310 32 G C -1.393 173.511 174.900 0.007 0.000 1.476 32 G CA -0.001 45.103 45.100 0.007 0.000 0.978 32 G HN -0.330 7.966 8.290 0.011 0.000 0.656 33 A N -0.559 122.264 122.820 0.006 0.000 2.791 33 A HA -0.300 4.022 4.320 0.004 0.000 0.292 33 A C -0.718 176.869 177.584 0.005 0.000 1.487 33 A CA 0.980 53.020 52.037 0.005 0.000 0.760 33 A CB -1.693 17.309 19.000 0.004 0.000 1.031 33 A HN 0.749 8.902 8.150 0.005 0.000 0.503 34 G N -3.055 105.748 108.800 0.006 0.000 3.431 34 G HA2 -0.060 3.903 3.960 0.006 0.000 0.152 34 G HA3 -0.060 3.905 3.960 0.008 0.000 0.152 34 G C -1.013 173.891 174.900 0.007 0.000 1.206 34 G CA 1.161 46.265 45.100 0.007 0.000 1.462 34 G HN -0.096 8.197 8.290 0.006 0.001 0.729 35 Q N 1.050 120.855 119.800 0.008 0.000 2.155 35 Q HA 0.151 4.494 4.340 0.006 0.000 0.220 35 Q C -1.338 174.667 176.000 0.008 0.000 0.819 35 Q CA -0.847 54.960 55.803 0.008 0.000 1.032 35 Q CB 1.164 29.908 28.738 0.009 0.000 1.151 35 Q HN 0.128 8.404 8.270 0.010 0.000 0.487 36 D N -1.155 119.249 120.400 0.008 0.000 2.800 36 D HA -0.186 4.458 4.640 0.007 0.000 0.232 36 D C -1.702 174.603 176.300 0.008 0.000 1.137 36 D CA 1.143 55.147 54.000 0.007 0.000 0.718 36 D CB -0.747 40.056 40.800 0.006 0.000 1.084 36 D HN -0.130 8.186 8.370 0.008 0.059 0.432 37 K N -8.602 111.805 120.400 0.011 0.000 2.323 37 K HA -0.007 4.505 4.320 0.012 -0.185 0.360 37 K C -2.249 174.362 176.600 0.019 0.000 1.549 37 K CA -0.747 55.548 56.287 0.013 0.000 1.091 37 K CB 0.566 33.072 32.500 0.010 0.000 1.414 37 K HN -0.655 7.601 8.250 0.012 0.002 0.485 38 L N 2.584 123.821 121.223 0.022 0.000 2.334 38 L HA 0.157 4.517 4.340 0.033 0.000 0.277 38 L C 0.186 177.083 176.870 0.045 0.000 1.075 38 L CA -0.805 54.055 54.840 0.033 0.000 0.804 38 L CB 2.590 44.668 42.059 0.031 0.000 1.174 38 L HN -0.291 7.950 8.230 0.019 0.000 0.438 39 G N 3.197 112.039 108.800 0.070 0.000 2.335 39 G HA2 -0.106 3.891 3.960 0.061 0.000 0.268 39 G HA3 -0.106 3.943 3.960 0.148 0.000 0.268 39 G C -0.957 174.022 174.900 0.132 0.000 1.228 39 G CA -0.358 44.803 45.100 0.102 0.000 0.968 39 G HN 0.169 8.502 8.290 0.071 0.000 0.459 40 I N 4.529 125.132 120.570 0.054 0.000 2.556 40 I HA -0.228 3.986 4.170 0.074 0.000 0.284 40 I C -1.037 175.085 176.117 0.009 0.000 1.114 40 I CA -0.710 60.612 61.300 0.037 0.000 1.418 40 I CB -0.044 37.948 38.000 -0.012 0.000 1.394 40 I HN 0.037 8.255 8.210 0.013 0.000 0.552 41 Y N 5.903 126.204 120.300 0.002 0.000 2.401 41 Y HA 0.186 4.738 4.550 0.002 0.000 0.330 41 Y C -1.299 174.602 175.900 0.002 0.000 1.071 41 Y CA -0.865 57.237 58.100 0.002 0.000 1.049 41 Y CB 4.379 42.840 38.460 0.002 0.000 1.239 41 Y HN 0.248 8.630 8.280 0.169 0.000 0.437 42 V N 5.070 125.077 119.914 0.155 0.000 2.529 42 V HA -0.244 4.016 4.120 0.074 -0.095 0.292 42 V C 0.341 176.510 176.094 0.126 0.000 1.028 42 V CA 1.641 64.004 62.300 0.104 0.000 1.074 42 V CB -0.010 31.847 31.823 0.056 0.000 0.958 42 V HN 0.494 8.811 8.190 0.078 -0.081 0.481 43 K N 7.069 127.517 120.400 0.080 0.000 2.242 43 K HA -0.082 4.275 4.320 0.061 0.000 0.200 43 K C -0.164 176.461 176.600 0.041 0.000 1.050 43 K CA 1.194 57.515 56.287 0.056 0.000 0.981 43 K CB 0.678 33.202 32.500 0.039 0.000 0.795 43 K HN 0.636 8.825 8.250 0.063 0.099 0.477 44 S N -2.074 113.649 115.700 0.037 0.000 2.714 44 S HA 0.137 4.624 4.470 0.030 0.000 0.280 44 S C -2.228 172.386 174.600 0.023 0.000 1.200 44 S CA -0.319 57.897 58.200 0.028 0.000 0.900 44 S CB 1.870 65.082 63.200 0.020 0.000 1.235 44 S HN -0.266 8.067 8.310 0.039 0.000 0.512 45 V N -3.446 116.479 119.914 0.018 0.000 2.760 45 V HA 0.275 4.483 4.120 0.014 -0.080 0.309 45 V C -1.041 175.059 176.094 0.011 0.000 1.077 45 V CA -1.596 60.713 62.300 0.014 0.000 0.910 45 V CB 2.473 34.304 31.823 0.013 0.000 1.008 45 V HN -0.077 8.122 8.190 0.016 0.000 0.424 46 V N 2.575 122.495 119.914 0.009 0.000 2.794 46 V HA -0.308 3.817 4.120 0.008 0.000 0.260 46 V C 0.595 176.693 176.094 0.007 0.000 1.103 46 V CA 1.924 64.228 62.300 0.008 0.000 1.125 46 V CB 0.325 32.152 31.823 0.006 0.000 0.702 46 V HN 0.247 8.382 8.190 0.009 0.060 0.494 47 K N -2.712 117.693 120.400 0.007 0.000 3.125 47 K HA -0.306 4.167 4.320 0.007 -0.149 0.268 47 K C -0.701 175.902 176.600 0.005 0.000 1.078 47 K CA 0.697 56.988 56.287 0.006 0.000 0.775 47 K CB -1.930 30.574 32.500 0.007 0.000 1.253 47 K HN -0.461 7.785 8.250 0.008 0.009 0.486 48 G N -4.098 104.705 108.800 0.005 0.000 5.371 48 G HA2 0.136 4.098 3.960 0.003 0.000 0.208 48 G HA3 0.136 4.098 3.960 0.004 0.000 0.208 48 G C -2.358 172.544 174.900 0.003 0.000 0.815 48 G CA 0.329 45.431 45.100 0.004 0.000 0.735 48 G HN -0.077 8.215 8.290 0.005 0.001 0.284 49 G N -2.844 105.958 108.800 0.003 0.000 2.672 49 G HA2 0.440 4.456 3.960 0.002 0.000 0.292 49 G HA3 0.440 4.504 3.960 0.003 -0.102 0.292 49 G C -1.144 173.757 174.900 0.002 0.000 1.375 49 G CA -1.074 44.027 45.100 0.003 0.000 0.890 49 G HN -0.834 7.459 8.290 0.004 0.000 0.476 50 A N 1.387 124.208 122.820 0.001 0.000 1.985 50 A HA -0.423 3.898 4.320 0.001 0.000 0.223 50 A C 1.525 179.110 177.584 0.001 0.000 1.189 50 A CA 3.755 55.793 52.037 0.001 0.000 0.658 50 A CB -0.002 18.998 19.000 -0.000 0.000 0.820 50 A HN 0.644 8.795 8.150 0.001 0.000 0.464 51 A N -1.610 121.211 122.820 0.001 0.000 1.836 51 A HA -0.337 3.983 4.320 0.001 0.000 0.215 51 A C 2.277 179.863 177.584 0.004 0.000 1.214 51 A CA 3.166 55.205 52.037 0.002 0.000 0.636 51 A CB -0.986 18.016 19.000 0.003 0.000 0.847 51 A HN -0.606 7.537 8.150 0.001 0.008 0.451 52 D N -1.773 118.630 120.400 0.005 0.000 2.378 52 D HA -0.150 4.494 4.640 0.007 0.000 0.222 52 D C 1.764 178.067 176.300 0.005 0.000 0.980 52 D CA 2.034 56.038 54.000 0.006 0.000 0.907 52 D CB -0.308 40.496 40.800 0.007 0.000 0.899 52 D HN 0.011 8.384 8.370 0.005 0.000 0.527 53 V N -1.010 118.906 119.914 0.004 0.000 2.992 53 V HA -0.195 3.926 4.120 0.003 0.000 0.250 53 V C 0.816 176.911 176.094 0.002 0.000 1.090 53 V CA 2.433 64.735 62.300 0.003 0.000 1.101 53 V CB 0.736 32.560 31.823 0.002 0.000 0.743 53 V HN 0.222 8.216 8.190 0.003 0.198 0.468 54 D N 0.974 121.376 120.400 0.002 0.000 2.336 54 D HA 0.000 4.641 4.640 0.001 0.000 0.229 54 D C 0.114 176.416 176.300 0.002 0.000 1.061 54 D CA -0.336 53.664 54.000 0.001 0.000 0.875 54 D CB 0.026 40.826 40.800 0.001 0.000 0.904 54 D HN 0.146 8.300 8.370 0.002 0.218 0.525 55 G N -1.681 107.121 108.800 0.004 0.000 2.412 55 G HA2 -0.392 3.571 3.960 0.006 0.000 0.297 55 G HA3 -0.392 3.570 3.960 0.004 0.000 0.297 55 G C -0.426 174.478 174.900 0.006 0.000 0.965 55 G CA 0.917 46.020 45.100 0.005 0.000 1.134 55 G HN -0.266 7.834 8.290 0.004 0.193 0.511 56 R N -3.149 117.354 120.500 0.006 0.000 3.054 56 R HA 0.041 4.386 4.340 0.009 0.000 0.112 56 R C -0.338 175.967 176.300 0.009 0.000 0.821 56 R CA -0.004 56.100 56.100 0.007 0.000 2.011 56 R CB 1.974 32.277 30.300 0.004 0.000 1.632 56 R HN -0.445 7.829 8.270 0.006 0.000 0.493 57 L N 0.002 121.229 121.223 0.007 0.000 2.467 57 L HA -0.022 4.321 4.340 0.006 0.000 0.270 57 L C -0.876 176.002 176.870 0.014 0.000 1.205 57 L CA 0.648 55.492 54.840 0.008 0.000 0.828 57 L CB 0.551 42.613 42.059 0.005 0.000 1.101 57 L HN -0.598 7.636 8.230 0.005 0.000 0.479 58 A N -0.295 122.537 122.820 0.020 0.000 2.396 58 A HA 0.018 4.352 4.320 0.024 0.000 0.291 58 A C -2.232 175.378 177.584 0.044 0.000 1.021 58 A CA -0.484 51.570 52.037 0.028 0.000 0.563 58 A CB 1.524 20.540 19.000 0.027 0.000 1.507 58 A HN -0.027 8.135 8.150 0.019 0.000 0.646 59 A N 0.216 123.066 122.820 0.051 0.000 2.476 59 A HA -0.212 4.213 4.320 0.088 -0.052 0.275 59 A C 0.721 178.375 177.584 0.116 0.000 1.133 59 A CA 0.456 52.539 52.037 0.078 0.000 0.797 59 A CB -1.161 17.872 19.000 0.055 0.000 1.081 59 A HN 0.219 8.393 8.150 0.041 0.000 0.510 60 G N 3.316 112.230 108.800 0.190 0.000 2.330 60 G HA2 -0.235 4.085 3.960 0.599 0.000 0.125 60 G HA3 -0.235 3.856 3.960 0.219 0.000 0.125 60 G C -2.153 172.799 174.900 0.087 0.000 1.060 60 G CA -0.225 45.041 45.100 0.277 0.000 0.743 60 G HN 0.054 8.370 8.290 0.192 0.090 0.480 61 D N -0.392 120.000 120.400 -0.012 0.000 2.441 61 D HA 0.144 4.722 4.640 -0.102 0.000 0.287 61 D C -1.317 174.836 176.300 -0.244 0.000 1.198 61 D CA -0.901 53.034 54.000 -0.108 0.000 0.894 61 D CB 1.153 41.928 40.800 -0.043 0.000 1.070 61 D HN -0.390 8.100 8.370 0.048 -0.092 0.499 62 Q N 3.906 123.413 119.800 -0.487 0.000 2.300 62 Q HA -0.035 4.197 4.340 -0.519 -0.204 0.262 62 Q C -1.320 174.528 176.000 -0.253 0.000 1.109 62 Q CA -0.148 55.327 55.803 -0.546 0.000 0.905 62 Q CB 0.482 28.722 28.738 -0.830 0.000 1.280 62 Q HN -0.143 7.807 8.270 -0.533 0.000 0.426 63 L N 6.658 127.781 121.223 -0.166 0.000 2.278 63 L HA 0.138 4.650 4.340 -0.092 -0.228 0.287 63 L C -0.146 176.678 176.870 -0.078 0.000 1.072 63 L CA 0.100 54.882 54.840 -0.097 0.000 0.819 63 L CB -0.344 41.677 42.059 -0.064 0.000 1.176 63 L HN 0.363 8.500 8.230 -0.156 0.000 0.435 64 L N 4.259 125.443 121.223 -0.066 0.000 2.341 64 L HA -0.099 4.212 4.340 -0.047 0.000 0.214 64 L C -0.676 176.175 176.870 -0.031 0.000 1.115 64 L CA 1.798 56.610 54.840 -0.046 0.000 0.820 64 L CB 0.751 42.785 42.059 -0.041 0.000 0.944 64 L HN 0.955 9.047 8.230 -0.065 0.099 0.452 65 S N -5.560 110.121 115.700 -0.030 0.000 2.567 65 S HA 0.380 4.937 4.470 -0.019 -0.098 0.270 65 S C -2.020 172.567 174.600 -0.021 0.000 1.152 65 S CA -0.486 57.702 58.200 -0.021 0.000 0.835 65 S CB 3.271 66.461 63.200 -0.017 0.000 1.115 65 S HN -0.689 7.575 8.310 -0.036 0.024 0.459 66 V N -3.777 116.128 119.914 -0.015 0.000 2.612 66 V HA 0.408 4.519 4.120 -0.015 0.000 0.301 66 V C -1.284 174.804 176.094 -0.010 0.000 1.059 66 V CA -1.844 60.447 62.300 -0.013 0.000 0.886 66 V CB 2.476 34.291 31.823 -0.013 0.000 1.007 66 V HN 1.026 9.064 8.190 -0.013 0.144 0.426 67 D N 7.367 127.761 120.400 -0.009 0.000 2.811 67 D HA -0.414 4.287 4.640 -0.007 -0.065 0.231 67 D C 0.174 176.471 176.300 -0.006 0.000 1.157 67 D CA 1.749 55.745 54.000 -0.007 0.000 0.716 67 D CB -1.213 39.584 40.800 -0.006 0.000 1.077 67 D HN 0.758 9.122 8.370 -0.010 0.000 0.428 68 G N -4.600 104.196 108.800 -0.008 0.000 2.336 68 G HA2 -0.571 3.385 3.960 -0.007 0.000 0.233 68 G HA3 -0.571 3.386 3.960 -0.006 0.000 0.233 68 G C -0.488 174.408 174.900 -0.007 0.000 1.053 68 G CA -0.012 45.084 45.100 -0.007 0.000 0.625 68 G HN 0.400 8.674 8.290 -0.009 0.010 0.511 69 R N 3.722 124.218 120.500 -0.007 0.000 2.351 69 R HA 0.002 4.339 4.340 -0.005 0.000 0.318 69 R C -0.444 175.851 176.300 -0.008 0.000 1.055 69 R CA -0.806 55.290 56.100 -0.006 0.000 0.968 69 R CB 0.107 30.404 30.300 -0.005 0.000 0.974 69 R HN -0.061 8.041 8.270 -0.007 0.163 0.439 70 S N 2.698 118.394 115.700 -0.008 0.000 2.552 70 S HA -0.259 4.303 4.470 -0.012 -0.099 0.289 70 S C -0.073 174.521 174.600 -0.010 0.000 1.304 70 S CA 1.961 60.155 58.200 -0.009 0.000 1.063 70 S CB 0.406 63.602 63.200 -0.007 0.000 0.848 70 S HN 0.546 8.852 8.310 -0.006 0.000 0.499 71 L N 5.160 126.374 121.223 -0.014 0.000 2.966 71 L HA 0.233 4.568 4.340 -0.009 0.000 0.262 71 L C 0.727 177.587 176.870 -0.016 0.000 1.165 71 L CA -0.353 54.478 54.840 -0.015 0.000 0.978 71 L CB 2.488 44.535 42.059 -0.020 0.000 1.337 71 L HN 0.604 8.729 8.230 -0.018 0.094 0.563 72 V N 2.150 122.054 119.914 -0.017 0.000 2.031 72 V HA -0.222 3.885 4.120 -0.021 0.000 0.269 72 V C -0.653 175.441 176.094 -0.001 0.000 1.799 72 V CA 1.310 63.602 62.300 -0.014 0.000 1.717 72 V CB -2.304 29.510 31.823 -0.015 0.000 1.518 72 V HN -0.501 7.631 8.190 -0.017 0.048 0.499 73 G N 2.570 111.372 108.800 0.003 0.000 2.325 73 G HA2 -0.093 4.045 3.960 0.016 0.000 0.214 73 G HA3 -0.093 3.872 3.960 0.009 0.000 0.214 73 G C -1.398 173.506 174.900 0.007 0.000 1.087 73 G CA -0.566 44.539 45.100 0.009 0.000 0.811 73 G HN 0.312 8.515 8.290 0.000 0.087 0.486 74 L N -1.236 119.991 121.223 0.006 0.000 2.335 74 L HA 0.376 4.718 4.340 0.005 0.000 0.268 74 L C -1.505 175.370 176.870 0.009 0.000 1.016 74 L CA -1.853 52.990 54.840 0.005 0.000 0.805 74 L CB 2.486 44.546 42.059 0.001 0.000 1.311 74 L HN -0.682 7.551 8.230 0.005 0.000 0.456 75 S N -1.658 114.046 115.700 0.007 0.000 2.451 75 S HA 0.221 4.594 4.470 0.012 0.104 0.301 75 S C 0.860 175.465 174.600 0.008 0.000 1.116 75 S CA -2.606 55.599 58.200 0.009 0.000 1.093 75 S CB 0.789 63.994 63.200 0.007 0.000 1.017 75 S HN -0.068 8.245 8.310 0.005 0.000 0.482 76 Q N 7.534 127.340 119.800 0.011 0.000 2.268 76 Q HA -0.444 3.902 4.340 0.010 0.000 0.213 76 Q C 1.378 177.382 176.000 0.007 0.000 0.995 76 Q CA 3.352 59.161 55.803 0.010 0.000 0.901 76 Q CB -0.663 28.082 28.738 0.012 0.000 0.921 76 Q HN 0.827 9.105 8.270 0.013 0.000 0.421 77 E N 0.618 120.821 120.200 0.006 0.000 2.017 77 E HA -0.350 4.003 4.350 0.005 0.000 0.193 77 E C 2.084 178.686 176.600 0.004 0.000 0.997 77 E CA 3.207 59.610 56.400 0.005 0.000 0.804 77 E CB -0.262 29.440 29.700 0.004 0.000 0.757 77 E HN -0.508 7.832 8.360 0.007 0.024 0.448 78 R N 0.134 120.636 120.500 0.003 0.000 2.066 78 R HA -0.231 4.242 4.340 0.002 -0.131 0.232 78 R C 2.291 178.591 176.300 0.001 0.000 1.131 78 R CA 3.040 59.141 56.100 0.002 0.000 0.955 78 R CB -0.207 30.094 30.300 0.002 0.000 0.851 78 R HN -0.259 8.013 8.270 0.004 0.000 0.432 79 A N -1.559 121.262 122.820 0.002 0.000 1.892 79 A HA -0.408 3.911 4.320 -0.002 0.000 0.218 79 A C 1.516 179.100 177.584 0.000 0.000 1.188 79 A CA 3.348 55.385 52.037 0.000 0.000 0.631 79 A CB -0.791 18.210 19.000 0.001 0.000 0.822 79 A HN 0.546 8.585 8.150 0.003 0.112 0.447 80 A N -1.841 120.980 122.820 0.002 0.000 1.877 80 A HA -0.413 3.909 4.320 0.002 0.000 0.216 80 A C 2.208 179.793 177.584 0.001 0.000 1.186 80 A CA 3.010 55.049 52.037 0.002 0.000 0.620 80 A CB -0.750 18.252 19.000 0.004 0.000 0.822 80 A HN 0.423 8.442 8.150 0.003 0.134 0.443 81 E N -0.378 119.823 120.200 0.001 0.000 2.118 81 E HA -0.304 4.046 4.350 0.001 0.000 0.195 81 E C 2.380 178.980 176.600 -0.000 0.000 0.992 81 E CA 3.550 59.951 56.400 0.001 0.000 0.804 81 E CB -0.205 29.495 29.700 0.001 0.000 0.741 81 E HN -0.440 7.847 8.360 0.002 0.074 0.458 82 L N -1.635 119.587 121.223 -0.001 0.000 2.044 82 L HA -0.341 3.998 4.340 -0.002 0.000 0.205 82 L C 1.652 178.521 176.870 -0.003 0.000 1.075 82 L CA 3.274 58.112 54.840 -0.002 0.000 0.747 82 L CB 0.289 42.346 42.059 -0.003 0.000 0.903 82 L HN 0.141 8.171 8.230 -0.001 0.199 0.435 83 M N -4.404 115.194 119.600 -0.003 0.000 2.549 83 M HA -0.337 4.141 4.480 -0.004 0.000 0.260 83 M C 2.302 178.601 176.300 -0.001 0.000 1.076 83 M CA 2.810 58.109 55.300 -0.003 0.000 1.090 83 M CB 0.096 32.695 32.600 -0.002 0.000 1.418 83 M HN 0.156 8.268 8.290 -0.002 0.176 0.486 84 T N 1.586 116.139 114.554 -0.001 0.000 2.571 84 T HA -0.223 4.127 4.350 0.000 0.000 0.255 84 T C 1.364 176.064 174.700 -0.001 0.000 1.100 84 T CA 4.103 66.203 62.100 -0.000 0.000 1.199 84 T CB -0.106 68.762 68.868 0.000 0.000 0.870 84 T HN -0.019 8.037 8.240 -0.001 0.183 0.399 85 R N 1.954 122.454 120.500 -0.001 0.000 4.902 85 R HA -0.084 4.256 4.340 -0.001 0.000 0.201 85 R C 0.656 176.955 176.300 -0.002 0.000 2.020 85 R CA 0.174 56.273 56.100 -0.001 0.000 1.674 85 R CB -1.017 29.283 30.300 -0.001 0.000 1.349 85 R HN -0.522 7.748 8.270 -0.001 0.000 0.813 86 T N -1.016 113.537 114.554 -0.002 0.000 2.942 86 T HA -0.001 4.347 4.350 -0.003 0.000 0.265 86 T C 0.384 175.083 174.700 -0.002 0.000 1.062 86 T CA 1.094 63.193 62.100 -0.003 0.000 1.139 86 T CB 0.987 69.853 68.868 -0.003 0.000 0.883 86 T HN 0.151 8.299 8.240 -0.002 0.091 0.468 87 S N -0.222 115.477 115.700 -0.002 0.000 3.986 87 S HA -0.257 4.212 4.470 -0.001 0.000 0.642 87 S C -0.614 173.985 174.600 -0.002 0.000 1.599 87 S CA 0.544 58.743 58.200 -0.002 0.000 1.760 87 S CB 0.324 63.523 63.200 -0.002 0.000 0.326 87 S HN -0.547 7.762 8.310 -0.001 0.000 1.784 88 S N 0.523 116.222 115.700 -0.001 0.000 2.653 88 S HA -0.175 4.303 4.470 -0.001 -0.009 0.233 88 S C -1.296 173.303 174.600 -0.002 0.000 0.970 88 S CA 1.984 60.183 58.200 -0.001 0.000 0.947 88 S CB 0.036 63.235 63.200 -0.001 0.000 0.771 88 S HN 0.068 8.377 8.310 -0.001 0.000 0.538 89 V N -0.981 118.932 119.914 -0.002 0.000 2.668 89 V HA 0.253 4.496 4.120 -0.003 -0.125 0.304 89 V C -2.316 173.776 176.094 -0.003 0.000 1.071 89 V CA -1.539 60.759 62.300 -0.003 0.000 0.894 89 V CB 1.958 33.779 31.823 -0.003 0.000 1.008 89 V HN -0.948 7.107 8.190 -0.002 0.134 0.425 90 V N 6.846 126.758 119.914 -0.004 0.000 2.407 90 V HA 0.308 4.425 4.120 -0.005 0.000 0.291 90 V C -1.818 174.273 176.094 -0.007 0.000 1.018 90 V CA -0.997 61.300 62.300 -0.005 0.000 0.842 90 V CB 2.066 33.886 31.823 -0.005 0.000 0.996 90 V HN 0.715 8.903 8.190 -0.004 0.000 0.426 91 T N 9.262 123.812 114.554 -0.007 0.000 2.977 91 T HA 0.373 4.718 4.350 -0.009 0.000 0.346 91 T C -1.445 173.249 174.700 -0.010 0.000 1.140 91 T CA -1.027 61.068 62.100 -0.008 0.000 1.040 91 T CB -0.353 68.511 68.868 -0.007 0.000 1.046 91 T HN 0.389 8.625 8.240 -0.007 0.000 0.494 92 L N 3.735 124.950 121.223 -0.013 0.000 2.350 92 L HA 1.029 5.395 4.340 -0.016 -0.035 0.260 92 L C -2.194 174.663 176.870 -0.021 0.000 1.015 92 L CA -2.022 52.808 54.840 -0.017 0.000 0.821 92 L CB 2.659 44.707 42.059 -0.019 0.000 1.370 92 L HN 0.688 8.910 8.230 -0.013 0.000 0.416 93 E N 0.587 120.771 120.200 -0.026 0.000 2.109 93 E HA 0.513 4.928 4.350 -0.025 -0.081 0.278 93 E C -1.144 175.430 176.600 -0.044 0.000 0.954 93 E CA -2.194 54.188 56.400 -0.030 0.000 0.779 93 E CB 0.513 30.198 29.700 -0.026 0.000 1.093 93 E HN 0.267 8.612 8.360 -0.026 0.000 0.401 94 V N 0.123 120.009 119.914 -0.048 0.000 3.019 94 V HA 1.060 5.259 4.120 -0.092 -0.134 0.317 94 V C -2.141 173.911 176.094 -0.070 0.000 1.094 94 V CA -3.747 58.510 62.300 -0.072 0.000 1.000 94 V CB 3.814 35.597 31.823 -0.066 0.000 1.060 94 V HN 0.241 8.346 8.190 -0.037 0.063 0.443 95 A N 1.408 124.165 122.820 -0.105 0.000 2.606 95 A HA 0.376 4.668 4.320 -0.048 0.000 0.293 95 A C -2.489 175.035 177.584 -0.102 0.000 1.082 95 A CA -0.584 51.404 52.037 -0.082 0.000 0.685 95 A CB 2.793 21.751 19.000 -0.070 0.000 1.284 95 A HN 0.511 8.468 8.150 -0.158 0.098 0.408 96 K N -1.587 118.794 120.400 -0.032 0.000 2.354 96 K HA 0.322 4.651 4.320 0.015 0.000 0.238 96 K C 0.862 177.504 176.600 0.070 0.000 1.068 96 K CA -1.035 55.266 56.287 0.023 0.000 0.925 96 K CB 1.879 34.405 32.500 0.043 0.000 1.286 96 K HN 0.154 8.397 8.250 -0.013 0.000 0.500 97 Q N -1.000 118.878 119.800 0.130 0.000 2.402 97 Q HA 0.002 4.409 4.340 0.110 0.000 0.231 97 Q C -0.450 175.588 176.000 0.064 0.000 0.888 97 Q CA 0.553 56.428 55.803 0.121 0.000 0.938 97 Q CB 1.057 29.892 28.738 0.161 0.000 1.086 97 Q HN 0.375 8.734 8.270 0.149 0.000 0.543 98 G N -1.630 107.204 108.800 0.057 0.000 1.980 98 G HA2 -0.057 3.919 3.960 0.027 0.000 0.198 98 G HA3 -0.057 3.914 3.960 0.019 0.000 0.198 98 G C -1.929 172.990 174.900 0.032 0.000 1.587 98 G CA 0.112 45.231 45.100 0.032 0.000 0.975 98 G HN -0.576 7.757 8.290 0.071 0.000 0.682 99 A N 4.922 127.763 122.820 0.035 0.000 2.438 99 A HA 0.136 4.474 4.320 0.029 0.000 0.301 99 A C -0.764 176.857 177.584 0.062 0.000 1.101 99 A CA 0.085 52.147 52.037 0.041 0.000 0.621 99 A CB 1.081 20.108 19.000 0.045 0.000 1.350 99 A HN 0.118 8.291 8.150 0.038 0.000 0.496 100 I N 0.013 120.625 120.570 0.070 0.000 3.738 100 I HA -0.409 3.822 4.170 0.102 0.000 0.126 100 I C -1.323 174.907 176.117 0.189 0.000 1.027 100 I CA 0.345 61.707 61.300 0.103 0.000 2.739 100 I CB -0.712 37.332 38.000 0.075 0.000 1.336 100 I HN -0.133 8.111 8.210 0.057 0.000 0.342 101 Y N 0.000 120.305 120.300 0.008 0.000 2.660 101 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 101 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 101 Y CB 0.000 38.463 38.460 0.006 0.000 1.050 101 Y HN 0.000 8.369 8.280 0.149 0.000 0.758